AN AB INITIO MOLECULAR DYNAMICS STUDY OF HYDRATION STRUCTURE OF HYDROPHOBIC CHAIN-LIKE MOLECULES WITH SIDE HYDROPHILIC GROUPS

摘要

Ab initio geometry optimization of a single molecule and Car-Parrinello molecular dynamics simulation for the hydrated molecule were applied in order to study hydration shell of a chain-like molecule CH$_3$-[CH$_2$-CHOH]$_n$-CH$_2$-CH$_3$ with $n=2$ containing hydrophobic and side hydrophilic groups. The analysis of a partial pair distribution functions reveals that upon hydration each hydrophylic OH group has two neighbor water molecules oriented towards hydrogens and oxygens of hydrophilic groups. The hydration process causes essential changes of mutual orientation of hydrophilic groups in comparison with a free molecule case.